ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride

C17H25ClN2O6S — CID 120936583

IUPACethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-3-25-15(20)12-8-13(10-14(9-12)26(2,22)23)19-16(21)17(11-18)4-6-24-7-5-17;/h8-10H,3-7,11,18H2,1-2H3,(H,19,21);1H
InChIKeyXVTHJIDYNSAFLT-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.38
Rot. Bonds6

About ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride

ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride (PubChem CID 120936583) has the molecular formula C17H25ClN2O6S and a molecular weight of 420.92 g/mol. Its IUPAC name is ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
PubChem CID120936583
Molecular FormulaC17H25ClN2O6S
Molecular Weight420.92 g/mol
Exact Mass420.11
IUPAC Nameethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-3-25-15(20)12-8-13(10-14(9-12)26(2,22)23)19-16(21)17(11-18)4-6-24-7-5-17;/h8-10H,3-7,11,18H2,1-2H3,(H,19,21);1H
InChIKeyXVTHJIDYNSAFLT-UHFFFAOYSA-N
XLogP1.38
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814718
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
4-(aminomethyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 120917638
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
CID 115439460
ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
CID 119814750
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
CID 82868058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride (CID 120936583) is ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride is CCOC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The InChIKey is XVTHJIDYNSAFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S.ClH/c1-3-25-15(20)12-8-13(10-14(9-12)26(2,22)23)19-16(21)17(11-18)4-6-24-7-5-17;/h8-10H,3-7,11,18H2,1-2H3,(H,19,21);1H.
What are the key properties of ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120936583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).